EVODEX.1-P4999 - Partial Reaction

SMIRKS

[H]N=C(N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)[N:6]([C@@:5]([C:4]([C:2]([C:1]([H:140])([H:141])[H:142])([C:3]([H:75])([H:76])[H:77])[H:139])([H:137])[H:138])([C:38](=[O:39])[N:40]([C@:41]([C:42](=[O:43])[N:44]([C@@:45]([C:46]([C:47]([C:48]([N:49]([C:50](=[N:51][H:106])[N:52]([H:107])[H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])([C:53](=[O:54])[N:55]([C:56]([C:57]([N:58]([C:59]1:[C:60]([H:116]):[C:61]([H:117]):[C:62]([N+:63](=[O:64])[O-:65]):[C:66]([H:118]):[C:67]:1[N+:68](=[O:69])[O-:70])[H:119])([H:120])[H:121])([H:122])[H:123])[H:124])[H:125])[H:126])([C:71]([C:72]([H:127])([H:128])[H:129])([C:73]([H:130])([H:131])[H:132])[H:133])[H:134])[H:135])[H:136])[H:105])N([H])C(=O)[C@@]([H])(N([H])C(=O)C1:C([H]):C([H]):C([H]):C([H]):C:1N([H])[H])C([H])([H])C1:C([H]):C([H]):C([H]):C([H]):C:1[H]>>[H][N:6]([C@@:5]([C:4]([C:2]([C:1]([H:140])([H:141])[H:142])([C:3]([H:75])([H:76])[H:77])[H:139])([H:137])[H:138])([C:38](=[O:39])[N:40]([C@:41]([C:42](=[O:43])[N:44]([C@@:45]([C:46]([C:47]([C:48]([N:49]([C:50](=[N:51][H:106])[N:52]([H:107])[H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])([C:53](=[O:54])[N:55]([C:56]([C:57]([N:58]([C:59]1:[C:60]([H:116]):[C:61]([H:117]):[C:62]([N+:63](=[O:64])[O-:65]):[C:66]([H:118]):[C:67]:1[N+:68](=[O:69])[O-:70])[H:119])([H:120])[H:121])([H:122])[H:123])[H:124])[H:125])[H:126])([C:71]([C:72]([H:127])([H:128])[H:129])([C:73]([H:130])([H:131])[H:132])[H:133])[H:134])[H:135])[H:136])[H:105]

Derived Operators

EVODEX.1-F504 - Elemental Balance

O	-3
C	-22
N	-6
H	-26

EVODEX.1-M477 - Mass Difference

-422.20688

EVODEX.1-E1322 - Reaction Operator E

[#7](=[#6](-[#7](-[H])-[H])-[#7](-[#6](-[#6](-[#6](-[#6@](-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[H])-[H])-[H])(-[#6](=[#8])-[#7:32](-[#6@@:33])-[H:107])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H]>>[#7:32](-[#6@@:33])(-[H:107])-[H]

EVODEX.1-C623 - Reaction Operator C

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:21])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:21]

EVODEX.1-N778 - Reaction Operator N

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:21](-[#6@:18])-[H:107])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:21](-[#6@:18])-[H:107]

EVODEX.1-Em1 - Reaction Operator Em

[#6]-[#6](=[#8])-[#7:7]-[#6:8]>>[H]-[#7:7]-[#6:8]

EVODEX.1-Cm1 - Reaction Operator Cm

[#6]-[#7:7]>>[H]-[#7:7]

EVODEX.1-Nm1 - Reaction Operator Nm

[#6]-[#6](=[#8])-[#7:7]-[#6:8]>>[H]-[#7:7]-[#6:8]

Source Full Reactions

EVODEX.1-R5780

[C:1]([C:2]([C:3]([H:75])([H:76])[H:77])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:78])[N:16]([H:79])[H:80])[H:81])([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([N:17]([C:18](=[O:19])[C@:20]([C:21]([C:22]1:[C:23]([H:88]):[C:24]([H:89]):[C:25]([H:90]):[C:26]([H:91]):[C:27]:1[H:92])([H:93])[H:94])([N:28]([C:29](=[O:30])[C:31]1:[C:32]([H:95]):[C:33]([H:96]):[C:34]([H:97]):[C:35]([H:98]):[C:36]:1[N:37]([H:99])[H:100])[H:101])[H:102])[H:103])[H:104])[H:105])([C:38](=[O:39])[N:40]([C@:41]([C:42](=[O:43])[N:44]([C@@:45]([C:46]([C:47]([C:48]([N:49]([C:50](=[N:51][H:106])[N:52]([H:107])[H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])([C:53](=[O:54])[N:55]([C:56]([C:57]([N:58]([C:59]1:[C:60]([H:116]):[C:61]([H:117]):[C:62]([N+:63](=[O:64])[O-:65]):[C:66]([H:118]):[C:67]:1[N+:68](=[O:69])[O-:70])[H:119])([H:120])[H:121])([H:122])[H:123])[H:124])[H:125])[H:126])([C:71]([C:72]([H:127])([H:128])[H:129])([C:73]([H:130])([H:131])[H:132])[H:133])[H:134])[H:135])[H:136])([H:137])[H:138])[H:139])([H:140])([H:141])[H:142].[H][O:74][H:143]>>[C:7](=[O:8])([C@:9]([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:78])[N:16]([H:79])[H:80])[H:81])([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([N:17]([C:18](=[O:19])[C@:20]([C:21]([C:22]1:[C:23]([H:88]):[C:24]([H:89]):[C:25]([H:90]):[C:26]([H:91]):[C:27]:1[H:92])([H:93])[H:94])([N:28]([C:29](=[O:30])[C:31]1:[C:32]([H:95]):[C:33]([H:96]):[C:34]([H:97]):[C:35]([H:98]):[C:36]:1[N:37]([H:99])[H:100])[H:101])[H:102])[H:103])[H:104])[O:74][H:143].[H][N:6]([C@@:5]([C:4]([C:2]([C:1]([H:140])([H:141])[H:142])([C:3]([H:75])([H:76])[H:77])[H:139])([H:137])[H:138])([C:38](=[O:39])[N:40]([C@:41]([C:42](=[O:43])[N:44]([C@@:45]([C:46]([C:47]([C:48]([N:49]([C:50](=[N:51][H:106])[N:52]([H:107])[H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])([C:53](=[O:54])[N:55]([C:56]([C:57]([N:58]([C:59]1:[C:60]([H:116]):[C:61]([H:117]):[C:62]([N+:63](=[O:64])[O-:65]):[C:66]([H:118]):[C:67]:1[N+:68](=[O:69])[O-:70])[H:119])([H:120])[H:121])([H:122])[H:123])[H:124])[H:125])[H:126])([C:71]([C:72]([H:127])([H:128])[H:129])([C:73]([H:130])([H:131])[H:132])[H:133])[H:134])[H:135])[H:136])[H:105]